2-(trideuteriomethyl)octanal

C9H18O — CID 143298719

IUPAC2-(trideuteriomethyl)octanal
SMILES[2H]C([2H])([2H])C(C=O)CCCCCC
InChIInChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/i2D3
InChIKeyZKPFRIDJMMOODR-BMSJAHLVSA-N
MW145.26 g/mol
LogP2.79
Rot. Bonds7

About 2-(trideuteriomethyl)octanal

2-(trideuteriomethyl)octanal (PubChem CID 143298719) has the molecular formula C9H18O and a molecular weight of 145.26 g/mol. Its IUPAC name is 2-(trideuteriomethyl)octanal.

Molecular Properties

Compound Name2-(trideuteriomethyl)octanal
PubChem CID143298719
Molecular FormulaC9H18O
Molecular Weight145.26 g/mol
Exact Mass145.15
IUPAC Name2-(trideuteriomethyl)octanal
SMILES[2H]C([2H])([2H])C(C=O)CCCCCC
InChIInChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/i2D3
InChIKeyZKPFRIDJMMOODR-BMSJAHLVSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(trideuteriomethyl)octanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyldodecanal
CID 87784106
(2S,6S)-6-hydroxy-2-methyldodecanal
CID 101186421
(2S,6S,10S,14S)-2,6,10,14-tetramethylhenicosanal
CID 139263692
2-methyldecanal;undecanal
CID 159845344
2-methylundecanal;tetradecanal
CID 87951053
1-methyltricosane-1,6,12,19-tetracarbaldehyde
CID 174477373
2-undecylpropanedial
CID 20505732
(2S)-2-fluorohexadecanal
CID 134857256
magnesium;hydride;2-methylhexanal
CID 175489752
2-[2-(2-hydroxyethoxy)ethoxy]ethanol;2-methylundecanal
CID 86639480
2-sulfanyltridecanal
CID 134564742
2-ethylheptadecanal
CID 18629573

Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethyl)octanal?
The IUPAC name of 2-(trideuteriomethyl)octanal (CID 143298719) is 2-(trideuteriomethyl)octanal.
What is the SMILES notation for 2-(trideuteriomethyl)octanal?
The canonical SMILES for 2-(trideuteriomethyl)octanal is [2H]C([2H])([2H])C(C=O)CCCCCC.
What is the InChIKey of 2-(trideuteriomethyl)octanal?
The InChIKey is ZKPFRIDJMMOODR-BMSJAHLVSA-N. The full InChI is InChI=1S/C9H18O/c1-3-4-5-6-7-9(2)8-10/h8-9H,3-7H2,1-2H3/i2D3.
What are the key properties of 2-(trideuteriomethyl)octanal?
2-(trideuteriomethyl)octanal has a molecular weight of 145.26 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethyl)octanal is sourced from PubChem (CID 143298719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).